4-(4-decoxyphenyl)benzoic acid;(Z)-icos-5-enoic acid

C43H68O5 — CID 70199165

IUPAC4-(4-decoxyphenyl)benzoic acid;(Z)-icos-5-enoic acid
SMILESCCCCCCCCCCCCCC/C=C\CCCC(=O)O.CCCCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C23H30O3.C20H38O2/c1-2-3-4-5-6-7-8-9-18-26-22-16-14-20(15-17-22)19-10-12-21(13-11-19)23(24)25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h10-17H,2-9,18H2,1H3,(H,24,25);15-16H,2-14,17-19H2,1H3,(H,21,22)/b;16-15-
InChIKeyXVIWXVUFOURRDN-ODJIMFIUSA-N
MW665.01 g/mol
LogP13.46
Rot. Bonds29

About 4-(4-decoxyphenyl)benzoic acid;(Z)-icos-5-enoic acid

4-(4-decoxyphenyl)benzoic acid;(Z)-icos-5-enoic acid (PubChem CID 70199165) has the molecular formula C43H68O5 and a molecular weight of 665.01 g/mol. Its IUPAC name is 4-(4-decoxyphenyl)benzoic acid;(Z)-icos-5-enoic acid.

Molecular Properties

Compound Name4-(4-decoxyphenyl)benzoic acid;(Z)-icos-5-enoic acid
PubChem CID70199165
Molecular FormulaC43H68O5
Molecular Weight665.01 g/mol
Exact Mass664.51
IUPAC Name4-(4-decoxyphenyl)benzoic acid;(Z)-icos-5-enoic acid
SMILESCCCCCCCCCCCCCC/C=C\CCCC(=O)O.CCCCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C23H30O3.C20H38O2/c1-2-3-4-5-6-7-8-9-18-26-22-16-14-20(15-17-22)19-10-12-21(13-11-19)23(24)25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h10-17H,2-9,18H2,1H3,(H,24,25);15-16H,2-14,17-19H2,1H3,(H,21,22)/b;16-15-
InChIKeyXVIWXVUFOURRDN-ODJIMFIUSA-N
XLogP13.46
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.01
LogP ≤ 513.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(4-decoxyphenyl)benzoic acid;(Z)-icos-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[4-[(Z)-octadec-9-enoxy]phenyl]benzoate
CID 70012153
ethane;4-octoxybenzoic acid
CID 144740890
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
benzoic acid;tris(octadec-9-enoic acid)
CID 161443012
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
3,4-bis(octadec-9-enoxy)benzoic acid
CID 67144048
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid
CID 67789630
3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
CID 154106554
10-nonoxy-10-oxodecanoic acid;terephthalic acid
CID 174983486
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131

Frequently Asked Questions

What is the IUPAC name of 4-(4-decoxyphenyl)benzoic acid;(Z)-icos-5-enoic acid?
The IUPAC name of 4-(4-decoxyphenyl)benzoic acid;(Z)-icos-5-enoic acid (CID 70199165) is 4-(4-decoxyphenyl)benzoic acid;(Z)-icos-5-enoic acid.
What is the SMILES notation for 4-(4-decoxyphenyl)benzoic acid;(Z)-icos-5-enoic acid?
The canonical SMILES for 4-(4-decoxyphenyl)benzoic acid;(Z)-icos-5-enoic acid is CCCCCCCCCCCCCC/C=C\CCCC(=O)O.CCCCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-(4-decoxyphenyl)benzoic acid;(Z)-icos-5-enoic acid?
The InChIKey is XVIWXVUFOURRDN-ODJIMFIUSA-N. The full InChI is InChI=1S/C23H30O3.C20H38O2/c1-2-3-4-5-6-7-8-9-18-26-22-16-14-20(15-17-22)19-10-12-21(13-11-19)23(24)25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h10-17H,2-9,18H2,1H3,(H,24,25);15-16H,2-14,17-19H2,1H3,(H,21,22)/b;16-15-.
What are the key properties of 4-(4-decoxyphenyl)benzoic acid;(Z)-icos-5-enoic acid?
4-(4-decoxyphenyl)benzoic acid;(Z)-icos-5-enoic acid has a molecular weight of 665.01 g/mol, XLogP of 13.46, 29 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-decoxyphenyl)benzoic acid;(Z)-icos-5-enoic acid is sourced from PubChem (CID 70199165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).